3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline

C20H16F6N2S — CID 155538917

IUPAC3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2cscc2CNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F6N2S/c21-19(22,23)15-3-1-5-17(7-15)27-9-13-11-29-12-14(13)10-28-18-6-2-4-16(8-18)20(24,25)26/h1-8,11-12,27-28H,9-10H2
InChIKeyQTPKXBOBEMJYAD-UHFFFAOYSA-N
MW430.42 g/mol
LogP7.01
Rot. Bonds6

About 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline

3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline (PubChem CID 155538917) has the molecular formula C20H16F6N2S and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline
PubChem CID155538917
Molecular FormulaC20H16F6N2S
Molecular Weight430.42 g/mol
Exact Mass430.09
IUPAC Name3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2cscc2CNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F6N2S/c21-19(22,23)15-3-1-5-17(7-15)27-9-13-11-29-12-14(13)10-28-18-6-2-4-16(8-18)20(24,25)26/h1-8,11-12,27-28H,9-10H2
InChIKeyQTPKXBOBEMJYAD-UHFFFAOYSA-N
XLogP7.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline with MolForge

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Related Compounds

3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
CID 155517561
2-ethyl-N-[[5-[(2-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155525206
4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155540663
N-[[4-(anilinomethyl)thiophen-3-yl]methyl]aniline
CID 155543006
2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155543388
2-methyl-N-[[5-[(2-methylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155558860
4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline
CID 155512840
3-ethyl-N-[[5-[(3-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155514419
4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline
CID 155518020
3-methyl-N-[[5-[(3-methylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155521522
3-methyl-N-[[4-[(3-methylanilino)methyl]thiophen-3-yl]methyl]aniline
CID 155522310
2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
CID 155536241

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline?
The IUPAC name of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline (CID 155538917) is 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline.
What is the SMILES notation for 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline?
The canonical SMILES for 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline is FC(F)(F)c1cccc(NCc2cscc2CNc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline?
The InChIKey is QTPKXBOBEMJYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2S/c21-19(22,23)15-3-1-5-17(7-15)27-9-13-11-29-12-14(13)10-28-18-6-2-4-16(8-18)20(24,25)26/h1-8,11-12,27-28H,9-10H2.
What are the key properties of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline?
3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline has a molecular weight of 430.42 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]thiophen-3-yl]methyl]aniline is sourced from PubChem (CID 155538917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).